GENERAL INFO

Title: /123 123_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476674
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H37BNO4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1468.31487424 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9930 -2.5108 -2.2312 3.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0370 -192.9879 -205.4816 11.0689 0.3322 -2.8294

JOB |

Energies

Energy Value Units
SCF Done: -1468.31487424 Eh
Zero-point correction 0.609861 Eh
Thermal correction to Energy 0.644993 Eh
Thermal correction to Enthalpy 0.645938 Eh
Thermal correction to Gibbs Free Energy 0.542362 Eh
Sum of electronic and zero-point Energies -1467.705013 Eh
Sum of electronic and thermal Energies -1467.669881 Eh
Sum of electronic and thermal Enthalpies -1467.668937 Eh
Sum of electronic and thermal Free Energies -1467.772512 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9931 -2.5108 -2.2312 3.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0370 -192.9879 -205.4816 11.0689 0.3322 -2.8294

JOB |

Energies

Energy Value Units
SCF Done: -1469.89807205 Eh

Energy Value Units
HF -1469.8980721 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0466 -2.5394 -2.0996 3.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2398 -194.0572 -207.3136 10.9809 -0.2016 -2.8988

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